# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wjl20250220_auto
_database_code_depnum_ccdc_archive 'CCDC 2425608'
loop_
_audit_author_name
_audit_author_address
'Jiali Wang'
;fjirsm
China
;
_audit_update_record             
;
2025-02-20 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_audit_creation_date             2025-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        WJL20250220
_chemical_formula_moiety         'C31 H26 N2 O6'
_chemical_formula_sum            'C31 H26 N2 O6'
_chemical_formula_weight         522.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
_chemical_oxdiff_usercomment     CHONSbSeCu
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.01910(10)
_cell_length_b                   21.3231(3)
_cell_length_c                   20.4562(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.459(2)
_cell_angle_gamma                90
_cell_volume                     2625.38(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.3980
_cell_measurement_theta_min      2.1200
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26692
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        66.582
_diffrn_reflns_theta_max         66.582
_diffrn_reflns_theta_min         2.994
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -89.00   0.50    0.80    --  -47.77-125.00-150.00   58
  2  ω   -105.00 -36.00   0.50    4.10    -- -105.00 117.00  52.00  138
  3  ω    -10.00  22.00   0.50    0.80    --   47.77 -19.00 -60.00   64
  4  ω    142.00 176.00   0.50    4.10    --  108.17  94.00 -28.00   68
  5  ω     43.00 105.00   0.50    4.10    --  108.17-125.00 -60.00  124
  6  ω   -121.00 -47.00   0.50    0.80    --  -47.77 -31.00  38.00  148
  7  ω   -168.00 -98.00   0.50    4.10    -- -105.00 -31.00  38.00  140
  8  ω    -67.00 -40.00   0.50    4.10    -- -105.00  61.00   0.00   54
  9  ω    -68.00 -39.00   0.50    4.10    -- -105.00  61.00  60.00   58
 10  ω    -71.00 -36.00   0.50    4.10    -- -105.00  61.00 150.00   70
 11  ω    -15.00  26.00   0.50    0.80    --  -47.77  19.00 -30.00   82
 12  ω    -67.00 -41.00   0.50    4.10    -- -105.00  61.00-180.00   52
 13  ω     50.00 119.00   0.50    0.80    --   47.77 160.00-155.00  138
 14  ω    -64.00 -33.00   0.50    0.80    --  -47.77 -44.00 -37.87   62
 15  ω    -78.00 -33.00   0.50    0.80    --  -47.77 -38.00-150.00   90
 16  ω    -50.00 -24.00   0.50    0.80    --  -47.77 -77.00  90.00   52
 17  ω    -58.00 -24.00   0.50    0.80    --  -47.77 -77.00  30.00   68
 18  ω    -68.00 -32.00   0.50    0.80    --  -47.77 -46.00  19.44   72
 19  ω   -119.00 -87.00   0.50    0.80    --  -47.77 -77.00  30.00   64
 20  ω   -103.00 -24.00   0.50    0.80    --  -47.77 -77.00 -30.00  158
 21  ω   -112.00 -24.00   0.50    0.80    --  -47.77 -77.00 120.00  176
 22  ω    -99.00 -32.00   0.50    0.80    --  -47.77 -57.00 150.00  134
 23  ω    -65.00 -25.00   0.50    0.80    --  -47.77 -77.00-180.00   80
 24  ω    -68.00 -24.00   0.50    0.80    --  -47.77 -77.00-120.00   88
 25  ω    -67.00 -33.00   0.50    0.80    --  -47.77 -57.00 -30.00   68
 26  ω    -53.00 -25.00   0.50    0.80    --  -47.77 -77.00-150.00   56
 27  ω    -84.00 -24.00   0.50    0.80    --  -47.77 -77.00 -90.00  120
 28  ω    -74.00 -33.00   0.50    0.80    --  -47.77 -44.00 167.68   82
 29  ω    -17.00   9.00   0.50    0.80    --   47.77 -57.00-180.00   52
 30  ω     37.00  64.00   0.50    0.80    --   47.77 -57.00-180.00   54
 31  ω     25.00  51.00   0.50    0.80    --   47.77  77.00 -30.00   52
 32  ω     39.00  91.00   0.50    0.80    --   47.77-125.00-150.00  104
 33  ω     14.00  89.00   0.50    0.80    --   47.77-125.00   0.00  150
 34  ω   -107.00 -80.00   0.50    3.80    -- -105.00 -79.00 -44.41   54
 35  ω   -163.00-137.00   0.50    3.80    -- -105.00 -79.00 -44.41   52
 36  ω   -113.00 -87.00   0.50    3.80    -- -105.00 -63.00-148.30   52
 37  ω   -156.00-131.00   0.50    3.80    -- -105.00 -77.00 -30.00   50
 38  ω   -108.00 -82.00   0.50    3.80    -- -105.00 -77.00 150.00   52
 39  ω   -174.00 -83.00   0.50    3.80    -- -105.00 -72.00-102.84  182
 40  ω   -107.00 -81.00   0.50    3.80    -- -105.00 -77.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0456454000
_diffrn_orient_matrix_UB_12      0.0705939000
_diffrn_orient_matrix_UB_13      0.0084562000
_diffrn_orient_matrix_UB_21      0.0977963000
_diffrn_orient_matrix_UB_22      0.0126671000
_diffrn_orient_matrix_UB_23      -0.0681206000
_diffrn_orient_matrix_UB_31      -0.2320833000
_diffrn_orient_matrix_UB_32      -0.0085536000
_diffrn_orient_matrix_UB_33      -0.0310345000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3741
_reflns_number_total             4470
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+0.8665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1339
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C13(H13a,H13b)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C18(H18), C28(H28), C30(H30), C31(H31), C2(H2), C17(H17),
 C19(H19), C5(H5), C21(H21), C11(H11), C23(H23), C3(H3), C25(H25), C27(H27),
 C7(H7), C29(H29)
2.d Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.0483(3) 0.58052(7) 0.75133(8) 0.0707(4) Uani 1 1 d . . . . .
O4 O 1.2917(3) 0.50198(7) 0.75319(9) 0.0820(5) Uani 1 1 d . . . . .
O6 O 0.0875(3) 0.43335(9) 0.42556(9) 0.0891(5) Uani 1 1 d . . . . .
O3 O 0.3573(3) 0.37763(9) 0.38883(8) 0.0864(5) Uani 1 1 d . . . . .
N1 N 0.2688(3) 0.40816(9) 0.43212(9) 0.0658(5) Uani 1 1 d . . . . .
N2 N 0.4465(4) 0.26178(10) 0.95932(10) 0.0738(5) Uani 1 1 d . . . . .
O2 O 0.5348(4) 0.21408(9) 0.97921(9) 0.0972(6) Uani 1 1 d . . . . .
C1 C 0.9255(3) 0.33924(8) 0.68658(9) 0.0493(4) Uani 1 1 d . . . . .
O5 O 0.2628(4) 0.27855(11) 0.97538(11) 0.1081(7) Uani 1 1 d . . . . .
C4 C 0.8535(3) 0.40196(8) 0.71058(9) 0.0511(4) Uani 1 1 d . . . . .
C6 C 0.3880(3) 0.41527(9) 0.49447(10) 0.0536(5) Uani 1 1 d . . . . .
C8 C 1.0573(3) 0.22294(9) 0.63304(9) 0.0526(5) Uani 1 1 d . . . . .
C10 C 0.6178(3) 0.43073(9) 0.61119(9) 0.0524(5) Uani 1 1 d . . . . .
C12 C 0.3028(3) 0.45450(9) 0.54146(10) 0.0572(5) Uani 1 1 d . . . . .
H12 H 0.168708 0.475200 0.534549 0.069 Uiso 1 1 calc R U . . .
C14 C 0.4198(3) 0.46245(9) 0.59868(10) 0.0570(5) Uani 1 1 d . . . . .
H14 H 0.365159 0.489843 0.630061 0.068 Uiso 1 1 calc R U . . .
C16 C 1.1111(4) 0.52264(9) 0.76500(10) 0.0588(5) Uani 1 1 d . . . . .
C18 C 0.7234(3) 0.44043(9) 0.67595(10) 0.0574(5) Uani 1 1 d . . . . .
H18 H 0.694913 0.479010 0.695362 0.069 Uiso 1 1 calc R U . . .
C20 C 0.5713(4) 0.30196(10) 0.91396(10) 0.0603(5) Uani 1 1 d . . . . .
C22 C 0.8039(4) 0.37649(9) 0.82780(10) 0.0559(5) Uani 1 1 d . . . . .
C24 C 1.1241(4) 0.16242(9) 0.60198(10) 0.0586(5) Uani 1 1 d . . . . .
C26 C 0.9349(4) 0.41693(9) 0.77996(10) 0.0571(5) Uani 1 1 d . . . . .
H26 H 1.089969 0.403144 0.782771 0.069 Uiso 1 1 calc R U . . .
C28 C 0.5859(4) 0.38440(10) 0.50396(10) 0.0604(5) Uani 1 1 d . . . . .
H28 H 0.642597 0.358660 0.471399 0.072 Uiso 1 1 calc R U . . .
C30 C 1.1383(3) 0.32945(9) 0.66424(11) 0.0607(5) Uani 1 1 d . . . . .
H30 H 1.241952 0.361658 0.667641 0.073 Uiso 1 1 calc R U . . .
C31 C 0.6992(4) 0.39187(10) 0.56183(10) 0.0608(5) Uani 1 1 d . . . . .
H31 H 0.832564 0.370700 0.568381 0.073 Uiso 1 1 calc R U . . .
C2 C 1.2011(3) 0.27320(9) 0.63704(11) 0.0618(5) Uani 1 1 d . . . . .
H2 H 1.344297 0.268962 0.620918 0.074 Uiso 1 1 calc R U . . .
C17 C 0.7832(3) 0.28856(10) 0.68523(12) 0.0644(6) Uani 1 1 d . . . . .
H17 H 0.641295 0.292721 0.702327 0.077 Uiso 1 1 calc R U . . .
C9 C 0.9316(4) 0.48616(9) 0.79911(11) 0.0617(5) Uani 1 1 d . . . . .
H9A H 0.787900 0.503927 0.787912 0.074 Uiso 1 1 calc R U . . .
H9B H 0.952104 0.489845 0.846031 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5938(4) 0.39310(10) 0.84754(12) 0.0690(6) Uani 1 1 d . . . . .
H19 H 0.529905 0.429653 0.831216 0.083 Uiso 1 1 calc R U . . .
C5 C 0.7762(4) 0.28345(10) 0.89444(11) 0.0663(6) Uani 1 1 d . . . . .
H5 H 0.837527 0.246135 0.909700 0.080 Uiso 1 1 calc R U . . .
C21 C 0.8473(4) 0.23179(10) 0.65901(12) 0.0671(6) Uani 1 1 d . . . . .
H21 H 0.747080 0.198587 0.658733 0.081 Uiso 1 1 calc R U . . .
C11 C 0.8923(4) 0.32122(10) 0.85130(11) 0.0643(5) Uani 1 1 d . . . . .
H11 H 1.033087 0.308948 0.837937 0.077 Uiso 1 1 calc R U . . .
C23 C 0.4753(4) 0.35658(11) 0.89121(12) 0.0706(6) Uani 1 1 d . . . . .
H23 H 0.334497 0.368609 0.904815 0.085 Uiso 1 1 calc R U . . .
C3 C 0.9982(5) 0.10887(10) 0.60828(14) 0.0836(7) Uani 1 1 d . . . . .
H3 H 0.869244 0.110103 0.633001 0.100 Uiso 1 1 calc R U . . .
C25 C 1.3147(4) 0.15807(12) 0.56502(13) 0.0807(7) Uani 1 1 d . . . . .
H25 H 1.403143 0.193405 0.559458 0.097 Uiso 1 1 calc R U . . .
C13 C 1.2113(5) 0.61877(11) 0.71758(14) 0.0814(7) Uani 1 1 d . . . . .
H13A H 1.247046 0.599921 0.675810 0.098 Uiso 1 1 calc R U . . .
H13B H 1.346655 0.621488 0.743478 0.098 Uiso 1 1 calc R U . . .
C27 C 1.2489(6) 0.04982(13) 0.54307(15) 0.0975(9) Uani 1 1 d . . . . .
H27 H 1.290530 0.012180 0.523746 0.117 Uiso 1 1 calc R U . . .
C7 C 1.0595(6) 0.05333(12) 0.57861(17) 0.1015(9) Uani 1 1 d . . . . .
H7 H 0.970297 0.018002 0.583025 0.122 Uiso 1 1 calc R U . . .
C29 C 1.3766(5) 0.10187(14) 0.53604(15) 0.0964(9) Uani 1 1 d . . . . .
H29 H 1.506284 0.099862 0.511696 0.116 Uiso 1 1 calc R U . . .
C15 C 1.1179(5) 0.68178(12) 0.70740(16) 0.1011(9) Uani 1 1 d . . . . .
H15A H 1.223028 0.707222 0.684349 0.152 Uiso 1 1 calc R U . . .
H15B H 1.086778 0.700583 0.748973 0.152 Uiso 1 1 calc R U . . .
H15C H 0.983069 0.678671 0.682244 0.152 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C16 1.320(2) . ?
O1 C13 1.454(3) . ?
O4 C16 1.200(3) . ?
O6 N1 1.222(2) . ?
O3 N1 1.225(2) . ?
N1 C6 1.466(3) . ?
N2 O2 1.216(3) . ?
N2 O5 1.210(3) . ?
N2 C20 1.474(3) . ?
C1 C4 1.490(3) . ?
C1 C30 1.379(3) . ?
C1 C17 1.379(3) . ?
C4 C18 1.334(3) . ?
C4 C26 1.531(3) . ?
C6 C12 1.376(3) . ?
C6 C28 1.373(3) . ?
C8 C24 1.495(3) . ?
C8 C2 1.380(3) . ?
C8 C21 1.388(3) . ?
C10 C14 1.392(3) . ?
C10 C18 1.479(3) . ?
C10 C31 1.398(3) . ?
C12 H12 0.9300 . ?
C12 C14 1.371(3) . ?
C14 H14 0.9300 . ?
C16 C9 1.507(3) . ?
C18 H18 0.9300 . ?
C20 C5 1.358(3) . ?
C20 C23 1.379(3) . ?
C22 C26 1.528(3) . ?
C22 C19 1.377(3) . ?
C22 C11 1.378(3) . ?
C24 C3 1.377(3) . ?
C24 C25 1.382(3) . ?
C26 H26 0.9800 . ?
C26 C9 1.527(3) . ?
C28 H28 0.9300 . ?
C28 C31 1.371(3) . ?
C30 H30 0.9300 . ?
C30 C2 1.376(3) . ?
C31 H31 0.9300 . ?
C2 H2 0.9300 . ?
C17 H17 0.9300 . ?
C17 C21 1.380(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C23 1.387(3) . ?
C5 H5 0.9300 . ?
C5 C11 1.388(3) . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C3 C7 1.382(4) . ?
C25 H25 0.9300 . ?
C25 C29 1.389(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C15 1.470(3) . ?
C27 H27 0.9300 . ?
C27 C7 1.359(4) . ?
C27 C29 1.359(4) . ?
C7 H7 0.9300 . ?
C29 H29 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O1 C13 115.58(18) . . ?
O6 N1 O3 123.2(2) . . ?
O6 N1 C6 118.69(19) . . ?
O3 N1 C6 118.10(19) . . ?
O2 N2 C20 118.3(2) . . ?
O5 N2 O2 123.6(2) . . ?
O5 N2 C20 118.1(2) . . ?
C30 C1 C4 121.21(17) . . ?
C17 C1 C4 121.86(18) . . ?
C17 C1 C30 116.93(18) . . ?
C1 C4 C26 113.64(16) . . ?
C18 C4 C1 123.22(18) . . ?
C18 C4 C26 123.10(18) . . ?
C12 C6 N1 119.20(18) . . ?
C28 C6 N1 119.42(19) . . ?
C28 C6 C12 121.34(19) . . ?
C2 C8 C24 121.67(19) . . ?
C2 C8 C21 116.39(18) . . ?
C21 C8 C24 121.94(18) . . ?
C14 C10 C18 117.25(18) . . ?
C14 C10 C31 117.35(18) . . ?
C31 C10 C18 125.39(18) . . ?
C6 C12 H12 120.7 . . ?
C14 C12 C6 118.66(19) . . ?
C14 C12 H12 120.7 . . ?
C10 C14 H14 119.0 . . ?
C12 C14 C10 121.98(19) . . ?
C12 C14 H14 119.0 . . ?
O1 C16 C9 112.06(19) . . ?
O4 C16 O1 124.0(2) . . ?
O4 C16 C9 123.93(19) . . ?
C4 C18 C10 129.49(18) . . ?
C4 C18 H18 115.3 . . ?
C10 C18 H18 115.3 . . ?
C5 C20 N2 119.0(2) . . ?
C5 C20 C23 121.7(2) . . ?
C23 C20 N2 119.3(2) . . ?
C19 C22 C26 121.49(18) . . ?
C19 C22 C11 118.1(2) . . ?
C11 C22 C26 120.4(2) . . ?
C3 C24 C8 121.7(2) . . ?
C3 C24 C25 117.1(2) . . ?
C25 C24 C8 121.2(2) . . ?
C4 C26 H26 106.8 . . ?
C22 C26 C4 108.26(16) . . ?
C22 C26 H26 106.8 . . ?
C9 C26 C4 115.75(17) . . ?
C9 C26 C22 111.92(17) . . ?
C9 C26 H26 106.8 . . ?
C6 C28 H28 120.3 . . ?
C31 C28 C6 119.41(19) . . ?
C31 C28 H28 120.3 . . ?
C1 C30 H30 119.2 . . ?
C2 C30 C1 121.63(18) . . ?
C2 C30 H30 119.2 . . ?
C10 C31 H31 119.4 . . ?
C28 C31 C10 121.21(19) . . ?
C28 C31 H31 119.4 . . ?
C8 C2 H2 119.1 . . ?
C30 C2 C8 121.80(19) . . ?
C30 C2 H2 119.1 . . ?
C1 C17 H17 119.3 . . ?
C1 C17 C21 121.3(2) . . ?
C21 C17 H17 119.3 . . ?
C16 C9 C26 111.68(18) . . ?
C16 C9 H9A 109.3 . . ?
C16 C9 H9B 109.3 . . ?
C26 C9 H9A 109.3 . . ?
C26 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C22 C19 H19 119.2 . . ?
C22 C19 C23 121.5(2) . . ?
C23 C19 H19 119.2 . . ?
C20 C5 H5 120.6 . . ?
C20 C5 C11 118.8(2) . . ?
C11 C5 H5 120.6 . . ?
C8 C21 H21 119.1 . . ?
C17 C21 C8 121.73(19) . . ?
C17 C21 H21 119.1 . . ?
C22 C11 C5 121.5(2) . . ?
C22 C11 H11 119.2 . . ?
C5 C11 H11 119.2 . . ?
C20 C23 C19 118.3(2) . . ?
C20 C23 H23 120.8 . . ?
C19 C23 H23 120.8 . . ?
C24 C3 H3 119.3 . . ?
C24 C3 C7 121.3(3) . . ?
C7 C3 H3 119.3 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C29 121.2(3) . . ?
C29 C25 H25 119.4 . . ?
O1 C13 H13A 109.9 . . ?
O1 C13 H13B 109.9 . . ?
O1 C13 C15 108.7(2) . . ?
H13A C13 H13B 108.3 . . ?
C15 C13 H13A 109.9 . . ?
C15 C13 H13B 109.9 . . ?
C7 C27 H27 120.3 . . ?
C29 C27 H27 120.3 . . ?
C29 C27 C7 119.3(3) . . ?
C3 C7 H7 119.7 . . ?
C27 C7 C3 120.7(3) . . ?
C27 C7 H7 119.7 . . ?
C25 C29 H29 119.8 . . ?
C27 C29 C25 120.4(3) . . ?
C27 C29 H29 119.8 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C16 C9 C26 146.10(18) . . . . ?
O4 C16 C9 C26 -35.7(3) . . . . ?
O6 N1 C6 C12 -5.8(3) . . . . ?
O6 N1 C6 C28 176.4(2) . . . . ?
O3 N1 C6 C12 173.46(19) . . . . ?
O3 N1 C6 C28 -4.3(3) . . . . ?
N1 C6 C12 C14 -177.78(18) . . . . ?
N1 C6 C28 C31 178.94(19) . . . . ?
N2 C20 C5 C11 179.49(19) . . . . ?
N2 C20 C23 C19 -178.7(2) . . . . ?
O2 N2 C20 C5 2.1(3) . . . . ?
O2 N2 C20 C23 -179.4(2) . . . . ?
C1 C4 C18 C10 2.6(3) . . . . ?
C1 C4 C26 C22 -72.0(2) . . . . ?
C1 C4 C26 C9 161.40(17) . . . . ?
C1 C30 C2 C8 -2.6(3) . . . . ?
C1 C17 C21 C8 0.2(4) . . . . ?
O5 N2 C20 C5 -178.9(2) . . . . ?
O5 N2 C20 C23 -0.4(3) . . . . ?
C4 C1 C30 C2 -174.6(2) . . . . ?
C4 C1 C17 C21 175.8(2) . . . . ?
C4 C26 C9 C16 -72.1(2) . . . . ?
C6 C12 C14 C10 -1.9(3) . . . . ?
C6 C28 C31 C10 -0.5(3) . . . . ?
C8 C24 C3 C7 179.1(2) . . . . ?
C8 C24 C25 C29 -179.9(2) . . . . ?
C12 C6 C28 C31 1.2(3) . . . . ?
C14 C10 C18 C4 151.6(2) . . . . ?
C14 C10 C31 C28 -1.3(3) . . . . ?
C16 O1 C13 C15 -178.8(2) . . . . ?
C18 C4 C26 C22 105.5(2) . . . . ?
C18 C4 C26 C9 -21.1(3) . . . . ?
C18 C10 C14 C12 -176.88(18) . . . . ?
C18 C10 C31 C28 178.0(2) . . . . ?
C20 C5 C11 C22 -0.4(3) . . . . ?
C22 C26 C9 C16 163.19(18) . . . . ?
C22 C19 C23 C20 -1.1(4) . . . . ?
C24 C8 C2 C30 178.47(19) . . . . ?
C24 C8 C21 C17 -177.3(2) . . . . ?
C24 C3 C7 C27 1.1(5) . . . . ?
C24 C25 C29 C27 0.6(4) . . . . ?
C26 C4 C18 C10 -174.74(19) . . . . ?
C26 C22 C19 C23 -179.7(2) . . . . ?
C26 C22 C11 C5 -179.56(19) . . . . ?
C28 C6 C12 C14 0.0(3) . . . . ?
C30 C1 C4 C18 104.2(2) . . . . ?
C30 C1 C4 C26 -78.2(2) . . . . ?
C30 C1 C17 C21 -3.8(3) . . . . ?
C31 C10 C14 C12 2.5(3) . . . . ?
C31 C10 C18 C4 -27.7(3) . . . . ?
C2 C8 C24 C3 168.0(2) . . . . ?
C2 C8 C24 C25 -12.7(3) . . . . ?
C2 C8 C21 C17 2.3(3) . . . . ?
C17 C1 C4 C18 -75.3(3) . . . . ?
C17 C1 C4 C26 102.2(2) . . . . ?
C17 C1 C30 C2 5.0(3) . . . . ?
C19 C22 C26 C4 -81.1(2) . . . . ?
C19 C22 C26 C9 47.7(3) . . . . ?
C19 C22 C11 C5 -1.0(3) . . . . ?
C5 C20 C23 C19 -0.3(3) . . . . ?
C21 C8 C24 C3 -12.4(3) . . . . ?
C21 C8 C24 C25 166.9(2) . . . . ?
C21 C8 C2 C30 -1.1(3) . . . . ?
C11 C22 C26 C4 97.4(2) . . . . ?
C11 C22 C26 C9 -133.8(2) . . . . ?
C11 C22 C19 C23 1.8(3) . . . . ?
C23 C20 C5 C11 1.1(3) . . . . ?
C3 C24 C25 C29 -0.5(4) . . . . ?
C25 C24 C3 C7 -0.3(4) . . . . ?
C13 O1 C16 O4 2.5(3) . . . . ?
C13 O1 C16 C9 -179.27(19) . . . . ?
C7 C27 C29 C25 0.2(5) . . . . ?
C29 C27 C7 C3 -1.0(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.419
